*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name W_PBE11 Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile W_PBE11 # default=null # # Calculation type # eq.type dirac # sch|sdirac|dirac calc.type vps # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 74 max.occupied.N 6 total.electron 74.0 valence.electron 14.0 # # parameters for solving 1D-differential equations # grid.xmin -10.0 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 3.2 # default= 2.5 rmax(a.u.)=exp(grid.xmax) grid.num 12000 # default=4000 grid.num.output 1000 # default=2000 # # SCF # scf.maxIter 60 # default=40 scf.Mixing.Type Simple # Simple|GR-Pulay scf.Init.Mixing.Weight 0.10 # default=0.300 scf.Min.Mixing.Weight 0.001 # default=0.001 scf.Max.Mixing.Weight 0.500 # default=0.800 scf.Mixing.History 7 # default=5 scf.Mixing.StartPulay 4 # default=6 scf.criterion 1.0e-14 # default=1.0e-9 # # Pseudo potetial, cutoff (A.U.) # vps.type MBK # BHS|TM number.vps 5 Blochl.projector.num 3 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.60 # default=smallest_cutoff_vps local.origin.ratio 2.00 # default=3.0 log.deri.RadF.calc on # ON|OFF log.deri.MinE -2.0 # default=-3.0 (Hartree) log.deri.MaxE 2.0 # default= 2.0 (Hartree) log.deri.num 60 # default=50 ghost.check off # ON|OFF # # Core electron density for partial core correction # pcc.ratio=rho_core/rho_V, # pcc.ratio.origin = rho_core(orgin)/rho_core(ip) # charge.pcc.calc on # ON|OFF pcc.ratio 0.3 # default=1.0 pcc.ratio.origin 6.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 3 # default=2 num.pao 15 # default=7 radial.cutoff.pao 7.0 # default=5.0 (Bohr) height.of.wall 30000.0 # default=4000.0 (Hartree) rising.edge 0.2 # default=0.5(Bohr),r1=rc-rising.edge search.LowerE -3.000 # default=-3.000 (Hartree) search.UpperE 50.000 # default=20.000 (Hartree) num.of.partition 4000 # default=300 matching.point.ratio 0.67 # default=0.67 ***************************************************** SCF history in all electron calculations ***************************************************** ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -2543.0381535229471 -2543.0381535229471 n= 2 l= 0 -438.2403834213832 -438.2403834213832 n= 2 l= 1 -369.7212178721090 -419.1984355093687 n= 3 l= 0 -100.8529926326434 -100.8529926326434 n= 3 l= 1 -81.6527589116138 -92.3469482917445 n= 3 l= 2 -64.9237108198498 -67.2458064619810 n= 4 l= 0 -20.7773933656864 -20.7773933656864 n= 4 l= 1 -14.7686315625605 -17.2452891453029 n= 4 l= 2 -8.4935374728735 -8.9488669569091 n= 4 l= 3 -1.1442719186082 -1.2254101770534 n= 5 l= 0 -2.8739891700326 -2.8739891700326 n= 5 l= 1 -1.4726037367613 -1.8299427560344 n= 5 l= 2 -0.1508167190730 -0.1769282928540 n= 6 l= 0 -0.2096354149781 -0.2096354149781 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -9971.9954516633770 Ekin = 18406.4365011122609 EHart = 6349.8024269233865 Exc = -321.9881659379895 Eec = -40659.5237901190412 Etot = Ekin + EHart + Exc + Eec Etot = -16225.2730280213837 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 183.4612984284 183.4612984284 L=0, dif of log deris for semi local = 3177.5114167129 3177.5114167129 L=1, dif of log deris for all electrons = 117.4539081462 4.5346651467 L=1, dif of log deris for semi local = 11515.9410031071 6611.1934060169 L=2, dif of log deris for all electrons = 0.0548708623 0.0278072058 L=2, dif of log deris for semi local = 0.0670078178 0.0338664369 *********************************************************** ** Core electron densities for PCC ** ***********************************************************